LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
# create pure copper system
units metal
lattice fcc 3.75
Lattice spacing in x,y,z = 3.75 3.75 3.75
region box block 0 6 0 6 0 6
create_box 2 box
Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
  1 by 2 by 2 MPI processor grid

timestep 0.002
create_atoms 1 box
Created 864 atoms
  using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
  create_atoms CPU = 0.001 seconds

pair_style eam/alloy
pair_coeff * * AlCu.eam.alloy Cu Al

# Initialize to a high temperature, then cool in npt ensemble
velocity all create 1000.0 6567345
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111

variable toteng equal "etotal"
fix 2 all ave/moments 10 500 200 v_toteng mean stddev history 5

variable conv equal "(f_2[2] < 2) && (f_2[2][1] < f_2[2][5])"
fix 3 all halt 1000 v_conv == 1

thermo_style custom step temp press etotal f_2[*][1] f_2[*][5] v_conv

thermo 100
run 10000
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.6825
  ghost atom cutoff = 8.6825
  binsize = 4.34125, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.42 | 3.42 | 3.42 Mbytes
   Step          Temp          Press          TotEng       f_2[1][1]      f_2[2][1]      f_2[1][5]      f_2[2][5]        v_conv    
         0   1000          -107410.22     -2884.9159      0              0              0              0              0            
       100   492.38014     -134.33622     -2928.6874      0              0              0              0              0            
       200   484.82396     -214.26318     -2931.4603     -2928.6979      2.1805063      0              0              0            
       300   476.69743      15.78678      -2934.0022     -2928.6979      2.1805063      0              0              0            
       400   482.51415      141.67184     -2936.9347     -2931.4437      3.3715811      0              0              0            
       500   455.45411      2.4424602     -2939.9649     -2931.4437      3.3715811      0              0              0            
       600   455.20054     -6.8170934     -2943.0454     -2934.339       5.0598781      0              0              0            
       700   429.81168     -75.812923     -2946.0438     -2934.339       5.0598781      0              0              0            
       800   428.22097      604.18705     -2948.9285     -2937.2965      6.813037       0              0              0            
       900   399.10914     -3622.6904     -2951.7252     -2937.2965      6.813037       0              0              0            
      1000   394.62543      7905.9041     -2954.2925     -2940.2044      8.4668749     -2928.6979      2.1805063      0            
      1100   404.27007     -2565.5508     -2956.9736     -2940.2044      8.4668749     -2928.6979      2.1805063      0            
      1200   368.47178      741.43707     -2959.4264     -2943.0151      9.9914785     -2931.4437      3.3715811      0            
      1300   360.91266     -267.08372     -2961.69       -2943.0151      9.9914785     -2931.4437      3.3715811      0            
      1400   356.74405      158.09093     -2963.8501     -2945.696       11.36357      -2934.339       5.0598781      0            
      1500   335.45696     -71.007783     -2965.8817     -2945.696       11.36357      -2934.339       5.0598781      0            
      1600   331.01199     -454.90004     -2967.7708     -2948.2278      12.577884     -2937.2965      6.813037       0            
      1700   329.223        2428.4284     -2969.5452     -2948.2278      12.577884     -2937.2965      6.813037       0            
      1800   327.61481     -4757.648      -2971.1105     -2950.5985      13.632251     -2940.2044      8.4668749      0            
      1900   318.18741      2226.7765     -2972.6906     -2950.5985      13.632251     -2940.2044      8.4668749      0            
      2000   308.79313     -1089.8603     -2974.0899     -2952.8123      14.545164     -2943.0151      9.9914785      0            
      2100   303.32047      757.53534     -2975.3597     -2952.8123      14.545164     -2943.0151      9.9914785      0            
      2200   307.41102     -837.97246     -2976.4966     -2954.8654      15.317558     -2945.696       11.36357       0            
      2300   303.01088      1618.29       -2977.5454     -2954.8654      15.317558     -2945.696       11.36357       0            
      2400   297.59385     -3233.8282     -2978.4064     -2956.7565      15.953758     -2948.2278      12.577884      0            
      2500   288.72232      5209.2099     -2979.1999     -2956.7565      15.953758     -2948.2278      12.577884      0            
      2600   298.92201     -2193.618      -2979.8873     -2958.4845      16.457635     -2950.5985      13.632251      0            
      2700   282.61818      765.88178     -2980.4563     -2958.4845      16.457635     -2950.5985      13.632251      0            
      2800   273.63104     -389.49749     -2980.8636     -2960.0533      16.839029     -2952.8123      14.545164      0            
      2900   274.12166     -9.2552992     -2981.1421     -2960.0533      16.839029     -2952.8123      14.545164      0            
      3000   279.43592      212.25445     -2981.2716     -2961.4578      17.096628     -2954.8654      15.317558      0            
      3100   291.10071     -1139.205      -2981.2475     -2961.4578      17.096628     -2954.8654      15.317558      0            
      3200   281.53171      3124.6411     -2981.0818     -2962.6921      17.230604     -2956.7565      15.953758      0            
      3300   277.0223      -2795.9494     -2980.7825     -2962.6921      17.230604     -2956.7565      15.953758      0            
      3400   284.8443       1587.8876     -2980.3701     -2963.754       17.247489     -2958.4845      16.457635      0            
      3500   281.19        -1143.0785     -2979.8374     -2963.754       17.247489     -2958.4845      16.457635      0            
      3600   296.58287      1156.4706     -2979.2182     -2964.645       17.159411     -2960.0533      16.839029      0            
      3700   297.24517     -1888.4993     -2978.5352     -2964.645       17.159411     -2960.0533      16.839029      0            
      3800   290.81586      3843.3483     -2977.8509     -2965.3746      16.985916     -2961.4578      17.096628      0            
      3900   300.39456     -5584.8386     -2977.0837     -2965.3746      16.985916     -2961.4578      17.096628      0            
      4000   306.15811      3310.0105     -2976.5086     -2965.9619      16.752214     -2962.6921      17.230604      0            
      4100   295.907       -1475.0458     -2975.9096     -2965.9619      16.752214     -2962.6921      17.230604      0            
      4200   322.70162      933.76586     -2975.3867     -2966.4348      16.484219     -2963.754       17.247489      0            
      4300   306.69631     -512.7048      -2974.9324     -2966.4348      16.484219     -2963.754       17.247489      0            
      4400   309.23776      226.77219     -2974.5791     -2966.8208      16.201471     -2964.645       17.159411      0            
      4500   313.15783      508.29785     -2974.3263     -2966.8208      16.201471     -2964.645       17.159411      0            
      4600   316.26151     -2043.7571     -2974.1697     -2967.1463      15.918137     -2965.3746      16.985916      0            
      4700   312.27329      1831.682      -2974.1732     -2967.1463      15.918137     -2965.3746      16.985916      0            
      4800   307.61066     -1476.0019     -2974.2885     -2967.4397      15.645834     -2965.9619      16.752214      0            
      4900   305.73489      1303.4848     -2974.5506     -2967.4397      15.645834     -2965.9619      16.752214      0            
      5000   309.3774      -1574.6812     -2974.8687     -2967.7249      15.392787     -2966.4348      16.484219      0            
      5100   304.8602       2679.7476     -2975.3082     -2967.7249      15.392787     -2966.4348      16.484219      0            
      5200   297.54226     -5008.0905     -2975.7443     -2969.5904      13.211657     -2966.8208      16.201471      0            
      5300   306.18872      4840.4175     -2976.324      -2969.5904      13.211657     -2966.8208      16.201471      0            
      5400   299.57661     -2513.1706     -2976.8842     -2971.2774      11.099846     -2967.1463      15.918137      0            
      5500   302.30844      1301.3525     -2977.4539     -2971.2774      11.099846     -2967.1463      15.918137      0            
      5600   302.11038     -760.79712     -2977.9764     -2972.7712      9.1381778     -2967.4397      15.645834      0            
      5700   294.49825      718.67318     -2978.4584     -2972.7712      9.1381778     -2967.4397      15.645834      0            
      5800   305.97636     -478.64224     -2978.8638     -2974.0628      7.3929182     -2967.7249      15.392787      0            
      5900   291.93868     -419.74179     -2979.2292     -2974.0628      7.3929182     -2967.7249      15.392787      0            
      6000   289.50667      859.85085     -2979.5018     -2975.1575      5.8837236     -2969.5904      13.211657      0            
      6100   305.70118     -933.35917     -2979.6877     -2975.1575      5.8837236     -2969.5904      13.211657      0            
      6200   284.37805      1526.0707     -2979.806      -2976.062       4.6281363     -2971.2774      11.099846      0            
      6300   291.08863     -2156.6708     -2979.8064     -2976.062       4.6281363     -2971.2774      11.099846      0            
      6400   295.99073      2819.8245     -2979.7378     -2976.7827      3.6358684     -2972.7712      9.1381778      0            
      6500   298.06769     -3396.3504     -2979.5428     -2976.7827      3.6358684     -2972.7712      9.1381778      0            
      6600   301.78514      5496.6525     -2979.2768     -2977.3261      2.9112079     -2974.0628      7.3929182      0            
      6700   290.80665     -5229.4989     -2978.9177     -2977.3261      2.9112079     -2974.0628      7.3929182      0            
      6800   296.75761      2401.7807     -2978.5996     -2977.7014      2.4473856     -2975.1575      5.8837236      0            
      6900   295.77553     -1521.6269     -2978.1619     -2977.7014      2.4473856     -2975.1575      5.8837236      0            
      7000   303.59015      1530.7255     -2977.7097     -2977.9176      2.2219164     -2976.062       4.6281363      0            
      7100   297.51038     -3016.4426     -2977.2025     -2977.9176      2.2219164     -2976.062       4.6281363      0            
      7200   293.53789      2705.9808     -2976.7651     -2977.9894      2.1638143     -2976.7827      3.6358684      0            
      7300   301.78809     -1042.1076     -2976.3388     -2977.9894      2.1638143     -2976.7827      3.6358684      0            
      7400   307.50053      214.56923     -2975.9581     -2977.9394      2.1852009     -2977.3261      2.9112079      0            
      7500   301.98985      281.86495     -2975.6146     -2977.9394      2.1852009     -2977.3261      2.9112079      0            
      7600   318.37347     -1145.7795     -2975.3473     -2977.7949      2.2136707     -2977.7014      2.4473856      0            
      7700   314.94512      4536.9887     -2975.1351     -2977.7949      2.2136707     -2977.7014      2.4473856      0            
      7800   312.91485     -2980.6408     -2975.0156     -2977.5818      2.2038198     -2977.9176      2.2219164      0            
      7900   310.06854      2244.3877     -2975.0094     -2977.5818      2.2038198     -2977.9176      2.2219164      0            
      8000   308.55007     -2427.1464     -2975.0491     -2977.3378      2.1348358     -2977.9894      2.1638143      0            
      8100   323.02796      3187.4728     -2975.2081     -2977.3378      2.1348358     -2977.9894      2.1638143      0            
      8200   327.05029     -6447.7875     -2975.3162     -2977.0986      2.0196599     -2977.9394      2.1852009      0            
      8300   311.194        4273.1174     -2975.7217     -2977.0986      2.0196599     -2977.9394      2.1852009      0            
      8400   290.61931     -2301.019      -2976.0963     -2976.8989      1.8918948     -2977.7949      2.2136707      1            
      8500   314.00559      1966.1297     -2976.5206     -2976.8989      1.8918948     -2977.7949      2.2136707      1            
      8600   288.26541     -1608.4524     -2976.9304     -2976.7685      1.7971228     -2977.5818      2.2038198      1            
      8700   298.92083      1353.9988     -2977.355      -2976.7685      1.7971228     -2977.5818      2.2038198      1            
      8800   299.97274     -638.68301     -2977.766      -2976.722       1.7650747     -2977.3378      2.1348358      1            
      8900   300.66443     -279.62514     -2978.1476     -2976.722       1.7650747     -2977.3378      2.1348358      1            
Fix halt condition for fix-id 3 met on step 9000 with value 1 (src/fix_halt.cpp:310)
      9000   290.44715      489.06352     -2978.4892     -2976.7631      1.7846181     -2977.0986      2.0196599      1            
Loop time of 14.7347 on 4 procs for 9000 steps with 864 atoms

Performance: 105.547 ns/day, 0.227 hours/ns, 610.804 timesteps/s, 527.735 katom-step/s
92.8% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.565     | 11.474     | 12.015     |  16.1 | 77.87
Neigh   | 0.0020313  | 0.0020966  | 0.002163   |   0.1 |  0.01
Comm    | 2.008      | 2.5374     | 3.4278     |  33.5 | 17.22
Output  | 0.0030284  | 0.0036299  | 0.0051776  |   1.5 |  0.02
Modify  | 0.42442    | 0.43307    | 0.44329    |   1.0 |  2.94
Other   |            | 0.2849     |            |       |  1.93

Nlocal:            216 ave         224 max         204 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Nghost:           2147 ave        2159 max        2139 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Neighs:        24185.8 ave       26045 max       21309 min
Histogram: 1 0 0 0 0 1 0 0 0 2

Total # of neighbors = 96743
Ave neighs/atom = 111.97106
Neighbor list builds = 1
Dangerous builds = 0

Total wall time: 0:00:14
